Neutral and alkaline hydrolyses of model β-lactam antibiotics. An ab initio study of water catalysis

Journal of the American Chemical Society

Volumn 120, Issue 9, 1998, Pages 2146-2155

  Pitarch, Jesús ^a,b   Ruiz López, Manuel F ^b   Silla, Estanislao ^a   Pascual Ahuir, Juan Luis ^a   Tuñón, Iñaki ^a  

^a UNIVERSITY OF VALENCIA   (Spain)

^b NANCY UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BETA LACTAM ANTIBIOTIC; N METHYLAZETIDINONE; PENICILLIN BINDING PROTEIN; SERINE; SOLVENT; UNCLASSIFIED DRUG; WATER;

AQUEOUS SOLUTION; ARTICLE; CALCULATION; CATALYSIS; CONTROLLED STUDY; DRUG HYDROLYSIS; ENERGY TRANSFER; SOLVATION;

EID: 2642607033     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja972801g     Document Type: Article

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48. -to the β-lactam ring in a dielectric continuum medium with O14-C4 bond length equal 1.933 Å, at the same computational level. The two values are rather close which signifies that the single water molecule model enables an estimation of the geometry of the stationary points. This does not mean, as we said above and we show below, that the relative free energies are comparable to liquid-state results.
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